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Self-avoiding walk (SAW) represents linear polymer chain on a large scale, neglecting its chemical details and emphasizing the role of its conformational statistics. The role of the latter is important in formation of agglomerates and…
Experimental measurements of the residual resistivity $\rho(x)$ of the binary alloy system Fe$_{1-x}$Cr$_x$ have shown an anomalous concentration dependence which deviates significantly from Nordheim's rule. In the low ($x < 10%$) Cr…
Waveform relaxation (WR) methods are based on partitioning large circuits into sub-circuits which then are solved separately for multiple time steps in so-called time windows, and an iteration is used to converge to the global circuit…
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…
When short-range attractions are combined with long-range repulsions in colloidal particle systems, complex microphases can emerge. Here, we study a system of isotropic particles which can form lamellar structures or a disordered fluid…
Crystalline materials have atomic-scale fluctuations in their chemical composition that modulate various mesoscale properties. Establishing chemistry-microstructure relationships in such materials requires proper characterization of these…
In a previous contribution, Phys. Rev. Lett 107, 230601 (2011), we have proposed a method to treat first order phase transitions at low temperatures. It describes arbitrary order parameter through an analytical expression $W$, which depends…
We propose to model the uppermost inner core as an aggregate of randomly oriented anisotropic ``patches''. A patch is defined as an assemblage of a possibly large number of crystals with identically oriented crystallographic axes. This…
The Kohlrausch(-Williams-Watts) law of stretched exponential relaxation has been observed for more than a century and a half in diverse complex classical systems. Here we show that this law describes relaxation quite generically in closed…
The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first…
We study order transitions and defect formation in a model high-entropy alloy (CuNiCoFe) under ion irradiation by means of molecular dynamics simulations. Using a hybrid Monte-Carlo/molecular dynamics scheme a model alloy is generated which…
The ordering of weakly coupled random antiferromagnetic $S=1/2$ chains, as relevant for recent experimentally investigated spin chain materials, is considered theoretically. The one-dimensional isotropic Heisenberg model with random…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
In this article, we present a Monte Carlo study of phase transition and coarsening dynamics in the non-conserved two-dimensional random-bond $q$-state clock model (RBCM) deriving from a pure clock model [Phys. Rev. E 98, 032109 (2018)].…
High-temperature alloy design requires a concurrent consideration of multiple mechanisms at different length scales. We propose a workflow that couples highly relevant physics into machine learning (ML) to predict properties of complex…
Ando's model provides a rigorous quantum-mechanical framework for electron-surface roughness scattering, based on the detailed roughness structure. We apply this method to metallic nanowires and improve the model introducing surface…
Phase diagram and pattern formation in two-dimensional Ising model with coupling between order parameter and lattice vibrations is investigated by Monte-Carlo simulations. It is shown that if the coupling is strong enough (or phonons are…
Based on the Monte Carlo kinetic method, we investigated the formation mechanisms of periodical modulations arising along the length of one-dimensional structures. The evolution of initially cylindrical nanowires/slabs at temperatures lower…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…